N,N-dimethyl-4-({[3-(morpholin-4-yl)propyl]amino}methyl)aniline

• ChemBase ID: 10942
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: N1(CCCNCc2ccc(N(C)C)cc2)CCOCC1
• Canonical SMILES: CN(c1ccc(cc1)CNCCCN1CCOCC1)C
• InChI: InChI=1S/C16H27N3O/c1-18(2)16-6-4-15(5-7-16)14-17-8-3-9-19-10-12-20-13-11-19/h4-7,17H,3,8-14H2,1-2H3
• InChIKey: CDGSFTLYWCBCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-({[3-(morpholin-4-yl)propyl]amino}methyl)aniline
• IUPAC Traditional name: N,N-dimethyl-4-({[3-(morpholin-4-yl)propyl]amino}methyl)aniline
• Synonyms: Dimethyl-{4-[(3-morpholin-4-yl-propylamino)-methyl]-phenyl}-amine; N,N-dimethyl-4-(((3-morpholinopropyl)amino)methyl)aniline

Database IDs

• CAS Number: 436096-94-5
• MDL Number: MFCD00427697
• PubChem SID: 160974249
• PubChem CID: 2979254

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4711924
• LogD (pH = 7.4): -1.0162687
• Log P: 1.4997423
• Molar Refractivity: 85.6936 cm^3
• Polarizability: 32.91256 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false